ID: ALA1734829
Chembl Id: CHEMBL1734829
PubChem CID: 4304555
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3O2)cc1
Standard InChI: InChI=1S/C20H20O5/c1-3-14-8-10-15(11-9-14)19(21)13(2)24-20(22)18-12-23-16-6-4-5-7-17(16)25-18/h4-11,13,18H,3,12H2,1-2H3
Standard InChI Key: MLWPFLBSZVYFIU-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.41 |
| 1. PubChem BioAssay data set, |
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